3,6-dinitrobenzene-1,2-diol
Formula:C6H4N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3,6-dinitrobenzene-1,2-diol is a drug-like molecule.
| MolName | 3,6-dinitrobenzene-1,2-diol |
| MolecularFormula | C6H4N2O6 |
| Smiles | [O-][N+](c(ccc([N+]([O-])=O)c1O)c1O)=O |
| InChI | InChI=1S/C6H4N2O6/c9-5-3(7(11)12)1-2-4(6(5)10)8(13)14/h1-2,9-10H |
| InChIK | WQVRLADNOSJVJV-UHFFFAOYSA-N |
| TotalMolweight | 200.106 |
| Molweight | 200.106 |
| MonoisotopicMass | 200.006938 |
| CLogP | -0.875 |
| CLogS | -1.944 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 133.3 |
| Relative PSA | 0.65296 |
| PolarSurfaceArea | 132.1 |
| Druglikeness | -7.5665 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 7 |
| AcidicOxygens | 2 |
| StereoCon |
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